SMIRKS
[H]O[C:10]([C:2]([C:1]([H:46])([H:47])[H:48])([O:3][C:4]1:[C:5]([H:39]):[C:6]([H:40]):[C:7]([H:41]):[C:8]([H:42]):[C:9]:1[H:43])[H:45])=[O:11]>>[H]OC(=O)[C@]1([H])N2C(=O)[C@@]([H])(N([H])[C:10]([C:2]([C:1]([H:46])([H:47])[H:48])([O:3][C:4]3:[C:5]([H:39]):[C:6]([H:40]):[C:7]([H:41]):[C:8]([H:42]):[C:9]:3[H:43])[H:45])=[O:11])[C@@]2([H])SC1(C([H])([H])[H])C([H])([H])[H]
Derived Operators
EVODEX.1-F157 - Elemental Balance
| O | 2 |
| C | 8 |
| S | 1 |
| N | 2 |
| H | 10 |
EVODEX.1-M256 - Mass Difference
198.04640000000003
EVODEX.1-E821 - Reaction Operator E
[#6:2]-[#6:10](=[#8:11])-[#8]-[H]>>[#6:2]-[#6:10](=[#8:11])-[#7](-[#6@@]1(-[H])-[#6@@]2(-[H])-[#16]-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[#6](=[#8])-[#8]-[H])(-[H])-[#7]-2-[#6]-1=[#8])-[H]
EVODEX.1-C679 - Reaction Operator C
[H]-[#8]-[#6:10]>>[H]-[#8]-[#6](=[#8])-[#6@]1(-[H])-[#7]2-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:10])-[#6@@]-2(-[H])-[#16]-[#6]-1(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]
EVODEX.1-N837 - Reaction Operator N
[H]-[#8]-[#6:10](-[#6:2])=[#8:11]>>[H]-[#8]-[#6](=[#8])-[#6@]1(-[H])-[#7]2-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:10](-[#6:2])=[#8:11])-[#6@@]-2(-[H])-[#16]-[#6]-1(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]
EVODEX.1-Em11 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm11 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R6230
[H][N:19]([C@@:18]1([H:33])[C@@:17]2([H:30])[S:16][C:14]([C:13]([H:36])([H:37])[H:38])([C:15]([H:27])([H:28])[H:29])[C@@:23]([C:24](=[O:25])[O:26][H:34])([H:35])[N:22]2[C:20]1=[O:21])[H:31].[C:1]([C:2]([O:3][C:4]1:[C:5]([H:39]):[C:6]([H:40]):[C:7]([H:41]):[C:8]([H:42]):[C:9]:1[H:43])([C:10](=[O:11])[O:12][H:44])[H:45])([H:46])([H:47])[H:48]>>[C:1]([C:2]([O:3][C:4]1:[C:5]([H:39]):[C:6]([H:40]):[C:7]([H:41]):[C:8]([H:42]):[C:9]:1[H:43])([C:10](=[O:11])[N:19]([C@@:18]1([H:33])[C@@:17]2([H:30])[S:16][C:14]([C:13]([H:36])([H:37])[H:38])([C:15]([H:27])([H:28])[H:29])[C@@:23]([C:24](=[O:25])[O:26][H:34])([H:35])[N:22]2[C:20]1=[O:21])[H:31])[H:45])([H:46])([H:47])[H:48].[H][O:12][H:44]